Materials id 8056 / Ca(BO2)2 / Pccn (56) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pccn (56) / -P 2ab 2ac - Number of formula units (Z): 8 - Phonon raw data: :download:`mp-8056-20180417.tar.lzma <./mp-8056-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-8056/ `_ Phonon band structure ---------------------- .. image:: mp-8056-band.png Phonon DOS ----------- .. image:: mp-8056-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-8056-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.3342927299999996, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 13.8050108799999993, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 5.0059352800000001 ] # c points: - 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symbol: B # 11 coordinates: [ 0.0354458200000000, 0.8630087700000000, 0.3736744600000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.4645541800000000, 0.6369912300000000, 0.3736744600000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.4645541800000000, 0.8630087700000000, 0.8736744600000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.0354458200000000, 0.6369912300000000, 0.8736744600000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.9645541800000000, 0.1369912300000000, 0.6263255400000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.5354458200000000, 0.3630087700000000, 0.6263255400000000 ] mass: 10.811000 - symbol: O # 17 coordinates: [ 0.8895299000000000, 0.1126420100000000, 0.8608476300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6104701000000000, 0.3873579900000000, 0.8608476300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.3895299000000000, 0.8873579900000000, 0.6391523700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.1104701000000000, 0.6126420100000000, 0.6391523700000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.1104701000000000, 0.8873579900000000, 0.1391523700000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.3895299000000000, 0.6126420100000000, 0.1391523700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.6104701000000000, 0.1126420100000000, 0.3608476300000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.8895299000000000, 0.3873579900000000, 0.3608476300000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.3932441100000000, 0.1866830600000000, 0.1304834000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.1067558900000000, 0.3133169400000000, 0.1304834000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.8932441100000000, 0.8133169400000000, 0.3695166000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.6067558900000000, 0.6866830600000000, 0.3695166000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.6067558900000000, 0.8133169400000000, 0.8695166000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.8932441100000000, 0.6866830600000000, 0.8695166000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.1067558900000000, 0.1866830600000000, 0.6304834000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.3932441100000000, 0.3133169400000000, 0.6304834000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.7419731899999999, 0.9894377000000000, 0.6220375100000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.7580268100000001, 0.5105623000000000, 0.6220375100000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.2419731900000000, 0.0105623000000000, 0.8779624900000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.2580268100000000, 0.4894377000000000, 0.8779624900000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.2580268100000000, 0.0105623000000000, 0.3779624900000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.2419731900000000, 0.4894377000000000, 0.3779624900000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.7580268100000001, 0.9894377000000000, 0.1220375100000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.7419731899999999, 0.5105623000000000, 0.1220375100000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.5996571500000000, 0.1086387700000000, 0.8863300300000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.9003428500000000, 0.3913612300000000, 0.8863300300000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.0996571500000000, 0.8913612300000000, 0.6136699700000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.4003428500000000, 0.6086387700000000, 0.6136699700000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.4003428500000000, 0.8913612300000000, 0.1136699700000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.0996571500000000, 0.6086387700000000, 0.1136699700000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.9003428500000000, 0.1086387700000000, 0.3863300300000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.5996571500000000, 0.3913612300000000, 0.3863300300000000 ] mass: 15.999400 - symbol: Ca # 49 coordinates: [ 0.3841400500000000, 0.3559100400000000, 0.1215480900000000 ] mass: 40.078000 - symbol: Ca # 50 coordinates: [ 0.1158599500000000, 0.1440899600000000, 0.1215480900000000 ] mass: 40.078000 - symbol: Ca # 51 coordinates: [ 0.8841400500000000, 0.6440899600000000, 0.3784519100000000 ] mass: 40.078000 - symbol: Ca # 52 coordinates: [ 0.6158599500000000, 0.8559100400000000, 0.3784519100000000 ] mass: 40.078000 - symbol: Ca # 53 coordinates: [ 0.6158599500000000, 0.6440899600000000, 0.8784519100000000 ] mass: 40.078000 - symbol: Ca # 54 coordinates: [ 0.8841400500000000, 0.8559100400000000, 0.8784519100000000 ] mass: 40.078000 - symbol: Ca # 55 coordinates: [ 0.1158599500000000, 0.3559100400000000, 0.6215480900000000 ] mass: 40.078000 - symbol: Ca # 56 coordinates: [ 0.3841400500000000, 0.1440899600000000, 0.6215480900000000 ] mass: 40.078000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 - 53 - 54 - 55 - 56 Citation ----------- .. _the Materials Project: https://www.materialsproject.org/ .. _the Materials Project citation: https://materialsproject.org/citing .. _SeeK-path: http://materialscloud.org/tools/seekpath .. The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. The phonon band structure paths are determined using `SeeK-path`_. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at :ref:`crystal_structure_and_citation`. License -------------- The contents of this web page are licensed under a `Creative Commons 4.0 Attribution International License `_. .. image :: https://i.creativecommons.org/l/by/4.0/88x31.png :target: http://creativecommons.org/licenses/by/4.0/ :alt: license